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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15549
- Core Entity Id
- 20451
- Source Entity Count
- 1
- Preferred Name
- Cularidine
- Name En
- Pubchem Id
- 442203
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- ITGZZZYNPULRNZ-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2868
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9170
- Polar Surface Area
- 51.1600
- Molecular Volume
- 264.4500
- Alogp
- 3.3670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cularidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cularidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cularidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5140-50-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5140-50-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292456
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292456
Role
alias
Source
HERB_v2
Preferred
No
Name
C09400
Role
alias
Source
HERB_v2
Preferred
No
Name
C09400
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3956
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455633
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455633
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40965720
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40965720
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106273
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106273
Role
alias
Source
itcmdb_public
Preferred
No
Name
兜状荷包牡丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DOU ZHUANG HE BAO MU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dutchman’s Breeches
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol5140-50-19,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-olBDBM50292456C09400CHEBI:3956CHEMBL455633DTXSID40965720Q27106273兜状荷包牡丹DOU ZHUANG HE BAO MU DANDutchman’s Breeches
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021894
Npass
NPC152680
Tcmid
4350
Pub Chem
442203
Tcmbank
TCMBANKIN003081TCMBANKIN051240
Itcmdb Generated
ITX-INGREDIENT-C3B1B169BD47
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76789
Jx
1.8534
Jy
1.94425
Bic
0.74694
Cic
0.81706
Phi
3.90475
Sic
0.82179
Log D
2.969
Sc 0
24
Sc 1
27
Sc 2
40
Alog P
3.367
Chi 0
16.8446
Chi 1
11.6177
Chi 2
10.574
In Ch I
InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1
Mol Wt
327.3800000000001
Pmi X
197.748
Energy
51.78
Sc 3 C
10
Sc 3 P
58
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
Zagreb
134
Chi 3 C
1.68801
Chi 3 P
9.72342
Chi V 0
14.1272
Chi V 1
8.09765
Chi V 2
6.35411
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
3.0214
Mol Log P
3.286800000000002
Sc 3 Ch
0
Alog P Mr
91.75
Chi 3 Ch
0
Dipole X
-1.44981
Dipole Y
-0.19865
Dipole Z
0.16298
Iac Mean
1.47075
In Ch Ikey
ITGZZZYNPULRNZ-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
兜状荷包牡丹
Admet Bbb
0.08
Chi V 3 C
0.84251
Chi V 3 P
5.05669
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
1
Iac Total
66.1841
Jurs Rasa
0.81402
Jurs Rncg
0.19372
Jurs Rncs
8.67636
Jurs Rpcg
0.17792
Jurs Rpcs
1.16031
Jurs Rpsa
0.18597
Jurs Sasa
494.908
Jurs Tasa
402.866
Jurs Tpsa
92.042
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
90.1024
Shadow Xz
42.7749
Shadow Yz
35.8479
Shadow Nu
2.60526
Tcm Name2
DOU ZHUANG HE BAO MU DAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1751.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.47239
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.382
Es Sum Ss O
16.985
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.95031
Kappa 3 Am
2.49192
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.542
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.151
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
5.356
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.319
Jurs Dpsa 1
-60.6436
Jurs Dpsa 3
45.6491
Jurs Fnsa 1
0.56126
Jurs Fnsa 2
-1.03763
Jurs Fnsa 3
-0.07344
Jurs Fpsa 1
0.43873
Jurs Fpsa 2
0.28856
Jurs Fpsa 3
0.0188
Jurs Pnsa 1
277.776
Jurs Pnsa 2
-513.526
Jurs Pnsa 3
-36.3426
Jurs Ppsa 1
217.132
Jurs Ppsa 3
9.30648
Jurs Wnsa 1
137.473
Jurs Wnsa 2
-254.148
Jurs Wnsa 3
-17.9862
Jurs Wpsa 1
107.46
Jurs Wpsa 3
4.60585
Num Pi Bonds
0
Tcm Name En
Dutchman’s Breeches
Admet Psa 2 D
50.958
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.752
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.175
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.367
Admet Ext Ppb
-4.08073
Drug Likeness
0.917
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
3.08521
Shadow Xyfrac
0.6902
Shadow Xzfrac
0.73185
Shadow Yzfrac
0.7154
Strain Energy
34.94
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
327.147
Molecular Sasa
526.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3398
Shadow Ylength
10.5792
Shadow Zlength
4.73648
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
Molecular Savol
460.88
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.101925
Admet Solubility
-4.726
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
Herb Alias Names
CHEBI:3956CHEMBL4556335140-50-1(10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-olC09400DTXSID40965720BDBM50292456Q271062739,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-ol
Minimized Energy
16.84
Molecular Volume
264.45
Molecular Weight
327.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.304
Admet Ext Hepatotoxic
-1.36241
Admet Unknown Alog P98
0
Molecular Surface Area
331.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
9.35059
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0065
Admet Ext Ppb Applicability#Mdpvalue
0.986683
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
9.04857
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002907
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.432633